5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C27H36N6OS — CID 3203294

About 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 3203294) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 3203294
• Molecular Formula: C27H36N6OS
• Molecular Weight: 492.69 g/mol
• Exact Mass: 492.27
• IUPAC Name: 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C27H36N6OS/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(16-21-10-9-11-35-21)15-20-14-22-19(5)12-18(4)13-23(22)28-26(20)34/h9-14,17,24H,8,15-16H2,1-7H3,(H,28,34)
• InChIKey: PQCRETJBEXPCNN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 3203294) is 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

What is the InChIKey of 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The InChIKey is PQCRETJBEXPCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(16-21-10-9-11-35-21)15-20-14-22-19(5)12-18(4)13-23(22)28-26(20)34/h9-14,17,24H,8,15-16H2,1-7H3,(H,28,34).

What are the key properties of 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 492.69 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-3-[[[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3203294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).